Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
TL;DR: Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester (CAS 63006-68-8) is a chemical compound with molecular formula C12H16O2S and molecular weight 224.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
tert-butyl 2-phenylsulfanylacetate
Also Known As: t-Butyl phenylthioacetate, t-butyl(phenylthio)acetate, tert-butyl (phenylthio)acetate, tert-Butyl (phenylsulfanyl)acetate, tert-Butyl 2-(phenylsulfanyl)acetate
| Molecular Formula | C12H16O2S |
|---|---|
| Molecular Weight | 224.09 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 51.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 224.0871 |
| Heavy Atoms | 15 |
| Complexity | 202.0 |
Chemical Identifiers
| CAS Number | 63006-68-8 |
|---|---|
| SMILES | CC(C)(C)OC(=O)CSC1=CC=CC=C1 |
| InChIKey | DCBFWYUEVNDENZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester (CAS 63006-68-8), with molecular formula C12H16O2S and molecular weight 224.09 g/mol. IUPAC: tert-butyl 2-phenylsulfanylacetate.
Chemical Property Profile of Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
Property Insights of Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
The XLogP value of 3.2 indicates that Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 51.6 Ų, Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester?
The CAS number of Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester is 63006-68-8.
What is the molecular formula of Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester?
The molecular formula of Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester is C12H16O2S.
What is the molecular weight of Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester?
The molecular weight of Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester is 224.09 g/mol.
Where can I buy Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester?
You can request a quote for Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.